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Molecule
Decanoic Anhydride
CAS: 2082-76-0 · C20H38O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2082-76-0
- Molecular Formula
- C20H38O3
- Molecular Mass
- 326.52 g/mol
Identifiers
CAS Registry Number
2082-76-0
SMILES
CCCCCCCCCC(=O)OC(=O)CCCCCCCCC
InChI Key
HTWWKYKIBSHDPC-UHFFFAOYSA-N
InChI
InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Names and Synonyms
- Decanoic Anhydride Synonym
- Decanoic acid, 1,1′-anhydride Synonym
- Decanoic anhydride Synonym
- Decanoic acid, anhydride Synonym
- Capric anhydride Synonym
- Caprinic anhydride Synonym
- Perfluorodecanoic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.52 g/mol | CAS Common Chemistry |
| 326.52100000000013 g/mol | RDKit | |
| 326.521 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ 70 °C | CAS Common Chemistry | |
| Boiling Point | 125-140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCCCCCCCC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTWWKYKIBSHDPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.7 °C | CAS Common Chemistry |
| Name | Decanoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 6.337600000000007 | RDKit |
| 6.3376 | RDKit | |
| 6.58 | chempirical lib | |
| Molar Refractivity | 96.31900000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 326.28209507599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 326.52 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H38O3.
